LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.097744 4.097744 4.097744 Created orthogonal box = (0 -42.977501 0) to (52.636474 42.977501 10.037382) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6991876 6.2512729 6.6915879 Created 1315 atoms using lattice units in orthogonal box = (0 -42.977501 0) to (52.636474 42.977501 10.037382) create_atoms CPU = 0.001 seconds 1315 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6991876 6.2512729 6.6915879 Created 1321 atoms using lattice units in orthogonal box = (0 -42.977501 0) to (52.636474 42.977501 10.037382) create_atoms CPU = 0.001 seconds 1321 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 12 20 3 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 8.98338 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 2612 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_137719994600_004#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 12 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.98338 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.463 | 6.463 | 6.463 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6479.1074 0 -6479.1074 36109.459 87 0 -7306.8743 0 -7306.8743 -5061.2033 Loop time of 0.961268 on 1 procs for 87 steps with 2612 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6479.10743220291 -7306.86774317027 -7306.8742809803 Force two-norm initial, final = 730.86575 0.28133085 Force max component initial, final = 133.66358 0.045442172 Final line search alpha, max atom move = 1 0.045442172 Iterations, force evaluations = 87 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89634 | 0.89634 | 0.89634 | 0.0 | 93.25 Neigh | 0.054042 | 0.054042 | 0.054042 | 0.0 | 5.62 Comm | 0.0049139 | 0.0049139 | 0.0049139 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005973 | | | 0.62 Nlocal: 2612 ave 2612 max 2612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9082 ave 9082 max 9082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 456176 ave 456176 max 456176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456176 Ave neighs/atom = 174.64625 Neighbor list builds = 4 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 12 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.98338 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 87 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.465 | 6.465 | 6.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87 0 -7306.8743 0 -7306.8743 -5061.2033 45412.812 92 0 -7307.4824 0 -7307.4824 -39.817344 45182.625 Loop time of 0.0530736 on 1 procs for 5 steps with 2612 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7306.87428098034 -7307.48198414091 -7307.48239837108 Force two-norm initial, final = 285.44327 2.7510247 Force max component initial, final = 227.56734 2.5050581 Final line search alpha, max atom move = 0.00019210627 0.00048123736 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051606 | 0.051606 | 0.051606 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025169 | 0.00025169 | 0.00025169 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001216 | | | 2.29 Nlocal: 2612 ave 2612 max 2612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9293 ave 9293 max 9293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 456112 ave 456112 max 456112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456112 Ave neighs/atom = 174.62175 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 12 20 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.98338 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7307.4824 0 -7307.4824 -39.817344 Loop time of 6.92e-07 on 1 procs for 0 steps with 2612 atoms 289.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 2612 ave 2612 max 2612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9279 ave 9279 max 9279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 456892 ave 456892 max 456892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456892 Ave neighs/atom = 174.92037 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 12 20 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.98338 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -7307.4824 -7307.4824 52.449762 85.734073 10.047881 -39.817344 -39.817344 6.8756574 -88.601075 -37.726615 2.6433104 2497.7832 Loop time of 6.11e-07 on 1 procs for 0 steps with 2612 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 2612 ave 2612 max 2612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9279 ave 9279 max 9279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 228446 ave 228446 max 228446 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 456892 ave 456892 max 456892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456892 Ave neighs/atom = 174.92037 Neighbor list builds = 0 Dangerous builds = 0 2612 -7307.48239837108 eV 2.64331039050954 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01